N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide

C17H13N3O3S3 — CID 2821812

IUPACN-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccccc1SCc1ccc2nonc2c1)c1cccs1
InChIInChI=1S/C17H13N3O3S3/c21-26(22,17-6-3-9-24-17)20-14-4-1-2-5-16(14)25-11-12-7-8-13-15(10-12)19-23-18-13/h1-10,20H,11H2
InChIKeyCFELEUFFEFNMGP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.38
Rot. Bonds6

About N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide

N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide (PubChem CID 2821812) has the molecular formula C17H13N3O3S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide
PubChem CID2821812
Molecular FormulaC17H13N3O3S3
Molecular Weight403.51 g/mol
Exact Mass403.01
IUPAC NameN-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccccc1SCc1ccc2nonc2c1)c1cccs1
InChIInChI=1S/C17H13N3O3S3/c21-26(22,17-6-3-9-24-17)20-14-4-1-2-5-16(14)25-11-12-7-8-13-15(10-12)19-23-18-13/h1-10,20H,11H2
InChIKeyCFELEUFFEFNMGP-UHFFFAOYSA-N
XLogP4.38
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide (CID 2821812) is N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccccc1SCc1ccc2nonc2c1)c1cccs1.
What is the InChIKey of N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is CFELEUFFEFNMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S3/c21-26(22,17-6-3-9-24-17)20-14-4-1-2-5-16(14)25-11-12-7-8-13-15(10-12)19-23-18-13/h1-10,20H,11H2.
What are the key properties of N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide?
N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 403.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 2821812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).